2-chloropropan-2-yl carbonochloridate

C4H6Cl2O2 — CID 54538343

IUPAC2-chloropropan-2-yl carbonochloridate
SMILESCC(C)(Cl)OC(=O)Cl
InChIInChI=1S/C4H6Cl2O2/c1-4(2,6)8-3(5)7/h1-2H3
InChIKeyZBJFEXPXJUXXQS-UHFFFAOYSA-N
MW157.00 g/mol
LogP2.34
Rot. Bonds1

About 2-chloropropan-2-yl carbonochloridate

2-chloropropan-2-yl carbonochloridate (PubChem CID 54538343) has the molecular formula C4H6Cl2O2 and a molecular weight of 157.00 g/mol. Its IUPAC name is 2-chloropropan-2-yl carbonochloridate.

Molecular Properties

Compound Name2-chloropropan-2-yl carbonochloridate
PubChem CID54538343
Molecular FormulaC4H6Cl2O2
Molecular Weight157.00 g/mol
Exact Mass155.97
IUPAC Name2-chloropropan-2-yl carbonochloridate
SMILESCC(C)(Cl)OC(=O)Cl
InChIInChI=1S/C4H6Cl2O2/c1-4(2,6)8-3(5)7/h1-2H3
InChIKeyZBJFEXPXJUXXQS-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.00
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloropropan-2-yl carbonochloridate?
The IUPAC name of 2-chloropropan-2-yl carbonochloridate (CID 54538343) is 2-chloropropan-2-yl carbonochloridate.
What is the SMILES notation for 2-chloropropan-2-yl carbonochloridate?
The canonical SMILES for 2-chloropropan-2-yl carbonochloridate is CC(C)(Cl)OC(=O)Cl.
What is the InChIKey of 2-chloropropan-2-yl carbonochloridate?
The InChIKey is ZBJFEXPXJUXXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl2O2/c1-4(2,6)8-3(5)7/h1-2H3.
What are the key properties of 2-chloropropan-2-yl carbonochloridate?
2-chloropropan-2-yl carbonochloridate has a molecular weight of 157.00 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropropan-2-yl carbonochloridate is sourced from PubChem (CID 54538343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).